1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-4-yl)piperazine

• ChemBase ID: 554562
• Molecular Formular: C25H26FN5S
• Molecular Mass: 447.5708432
• Monoisotopic Mass: 447.18929508
• SMILES: n1(nc(c(c1)CN1CCN(c2ccncc2)CC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: Cc1cc(c(s1)C)c1nn(cc1CN1CCN(CC1)c1ccncc1)c1ccccc1F
• InChI: InChI=1S/C25H26FN5S/c1-18-15-22(19(2)32-18)25-20(17-31(28-25)24-6-4-3-5-23(24)26)16-29-11-13-30(14-12-29)21-7-9-27-10-8-21/h3-10,15,17H,11-14,16H2,1-2H3
• InChIKey: CCQZQMGCZLOFGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-4-yl)piperazine
• IUPAC Traditional name: 1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}-4-(pyridin-4-yl)piperazine
• Synonyms: 1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(4-pyridinyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 4.92
• LOG S: -6.26
• Polar Surface Area: 37.19 Å^2

JChem

• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8946683
• LogD (pH = 7.4): 4.6326957
• Log P: 5.7689695
• Molar Refractivity: 129.5531 cm^3
• Polarizability: 50.031574 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 5